Command Line Tools


The potable tool is the interface for working with potential definition files. In addition to converting a potential model definition into a tabulation it allows their contents to be queried, filtered, overridden and plotted.


potable [-h]
               [--list-items | --list-item-labels | --item-value SECTION_NAME:KEY]
               [--include-species [SPECIES [SPECIES ...]] | --exclude-species
               [SPECIES [SPECIES ...]]]
               [--override-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]]
               [--add-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]]
               [--remove-item [SECTION_NAME:KEY [SECTION_NAME:KEY ...]]]

Tabulate potential models for common atomistic simulation codes. This is part of the atsim.potentials package.

Positional Arguments:

  • POTENTIAL_DEFN_FILE File containing definition of potential model.
  • OUTPUT_FILE File into which data will be tabulated.

Optional Arguments:

-h, --help

show this help message and exit


Query items in the configuration file

--list-items, -l

List items in configuration file to STD_OUT. One is listed per line with format SECTION_NAME:KEY=VALUE


List item in configuration file to STD_OUT. One item per line with format SECTION_NAME:KEY

--item-value SECTION_NAME:KEY

Return the value for given item in configuration file


Filter items from the configuration file

--include-species [SPECIES [SPECIES ...]]

If specified, only those SPECIES provided will be included in tabulation.

--exclude-species [SPECIES [SPECIES ...]]

SPECIES provided to this option will NOT be included in tabulation.


Add or override values in the configuration file


Use VALUE for item SECTION_NAME:KEY instead of value contained in the configuration file


Add item to configuration file


Remove item from configuration file


Various examples of the use of this tool are given throughout the documentation: